› 3qv6

X-ray diffraction
2.85Å resolution

Crystal structure of Leishmania mexicana pyruvate kinase(LmPYK)in complex with acid blue 80.

Released:
DOI: 10.2210/pdb3qv6/pdb
PDB entry 3qv6 coloured by chain, front view.
PDB entry 3qv6 coloured by chain, side view.
PDB entry 3qv6 coloured by chain, top view.
Source organism: Leishmania mexicana
Primary publication:
The trypanocidal drug suramin and other trypan blue mimetics are inhibitors of pyruvate kinases and bind to the adenosine site.
Morgan HP, McNae IW, Nowicki MW, Zhong W, Michels PA, Auld DS, Fothergill-Gilmore LA, Walkinshaw MD
J Biol Chem 286 31232-40 (2011)
PMID: 21733839

Function and Biology Details

Reaction catalysed: 
ATP + pyruvate = ADP + phosphoenolpyruvate
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo tetramer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-173276 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Pyruvate kinase Chains: A, D
Molecule details ›
Chains: A, D
Length: 499 amino acids
Theoretical weight: 54.47 KDa
Source organism: Leishmania mexicana
Expression system: Escherichia coli BL21
UniProt:
  • Canonical: Q27686 (Residues: 1-499; Coverage: 100%)
Gene name: PYK
Sequence domains:
Structure domains:

Ligands and Environments

3 bound ligands:
Ligand QV6 2 x QV6
Ligand K 4 x K
Ligand PO4 2 x PO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I03
Spacegroup: C2
Unit cell:
a: 130.053Å b: 127.495Å c: 118.168Å
α: 90° β: 116.19° γ: 90°
R-values:
R R work R free
0.237 0.235 0.267
Expression system: Escherichia coli BL21

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Citations

9 review citations

Recent developments in drug discovery for leishmaniasis and human African trypanosomiasis.
Nagle et al. (2014)
8 more

2 mentions without citation

The Potential of Secondary Metabolites from Plants as Drugs or Leads against Protozoan Neglected Diseases-Part III: In-Silico Molecular Docking Investigations.
Ogungbe et al. (2016)
1 more